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21.
Alireza Najafi Chermhini Hossein Farrokhpour Abbas Teimouri Fatemah Pourmoghaddas 《Structural chemistry》2013,24(4):1215-1227
The tautomerism of all possible forms of imidazole selenone (ISe1–ISe6), induced by proton transfer was studied theoretically in different environments including gas phase, continuum solvent, and microhydrated environment with one explicit water molecule. The calculations were performed at the MP2 and CAM-B3LYP levels of theory, separately. It was found that the imidazole selenone, in the form of ISe3, is the most stable isomer in both gas phase and solvent. The activation energy for conversion of ISe3 to imidazole selenol (ISe6), as the second stable form, is 41.72 and 43.0 kcal/mol in the gas phase and water, respectively. The infrared spectral frequencies as well as the vibrational frequency shifts were reported and assigned to their corresponding vibrational modes. In addition, the variation of dipole moments and charges on the atoms with change of solvent was studied. The energies of HOMO, LUMO, and HOMO–LUMO gap were calculated in both gas phase and solvent. Specific solvent effects with addition of water molecule near the electrophilic centers of tautomers and the transition states of proton transfer, assisted by water molecule, were investigated. It was found that the water molecule can form different hydrogen bonds with the molecule. Aggregation of the isomers with water molecule does not change the order of stability of isomers, but proton transfer reaction assisted by a water molecule needs less energy than when the proton shifts through the intramolecular process. 相似文献
22.
The influence of strain on structural and electronic properties of zig-zag type of boron nitride nanotubes (BNNTs) has been studied by density functional theory calculations. The variations of HOMO–LUMO gaps, geometrical parameters, cohesive energy, radial buckling, isodensity surfaces of the HOMOs and LUMOs, electrophilicity index, chemical potential, and chemical hardness and softness have been investigated for BNNTs at different strains. Our results show that the effect of axial strain on the electronic and structural properties of zig-zag BNNTs depends on the diameter as well as the length of the nanotube. 相似文献
23.
Abbas Rahmati Ali Hossein Rezayan Meysam Alizadeh Ali Nikbakht 《Journal of the Iranian Chemical Society》2013,10(3):521-525
A simple and eco-friendly synthesis of the biologically important spirooxindole scaffold was done by the reaction of isatin with activated pyrazolones in the presence of a catalytic amount of p-toluenesulfonic acid in water at room temperature. A variety of symmetrical spirooxindole derivatives were obtained with excellent yields within short reaction time. This method is of great value because of its environmentally benign character, high yield, and easy handling. 相似文献
24.
CuO‐CeO2 nanocomposite is reported as a highly efficient and recyclable catalyst for the green synthesis of 1,8‐dioxooctahydroxanthenes in water. This catalyst can be recovered by simple filtration and recycled up to 8 consecutive runs without any losing of its efficiency. 相似文献
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1,1‐Diacetates have been synthesized by the reaction of a variety of aldehydes with acetic anhydride in the presence of cupric nitrate as catalyst under solvent‐free conditions. Ketones were not converted to the corresponding diacetates under these conditions. 相似文献
27.
The sodium salts of the conjugated bases of uracils undergo highly chemoselective O4-monoalkylation when treated with various alkyl halides in dry DMF, while the use of methyl iodide results in N1+N3-dimethylation. Theoretical evaluations of the chemo- and regioselectivity along with X-ray crystallographic data are presented. 相似文献
28.
LewisX (Lex) antigen based carbohydrate–carbohydrate interactions are mediated by complexation of metal ions. Although theoretical studies about the influence of participating hydroxyl groups in the Lex trisaccharide head group (Galβ(1-4)[Fucα(1-3)]GlcNAc) could gave same rudimental information about the basic mechanism behind this interaction, a little is known about orientation and configuration of the hydroxyl groups required for the specific interaction mediated by Ca2+ complexation. Therefore, there is a need of non-natural derivatives to provide detailed information about the requirements for hydroxyl group arrangement in Lex head group surface plasmon resonance and gold nanoparticle techniques have shown to be powerful tools to investigate carbohydrate–carbohydrate interactions. Benzaldehyde-functionalized glycans can be used for attachment to both gold nanoparticles and surface plasmon resonance sensor surfaces. Therefore, seven benzaldehyde equipped Lex analogs including the natural trisaccharide were synthesized utilizing convergent approach. The derivatives were applied in ongoing carbohydrate–carbohydrate interaction studies by surface plasmon resonance experiments to prove theoretical postulate about the structural requirements of hydroxyl group arrangements in Lex trisaccharides. 相似文献
29.
Nadia Zandi Mahdi Sadeghi Hossein Afarideh 《Journal of Radioanalytical and Nuclear Chemistry》2013,295(2):923-928
Erbium-165 with 10.3 h physical half-life decays completely by electron capture to the ground state of stable isotope 165Ho and it is an ideal radio lanthanide for Auger electron therapy. Excitation function of 165Er via natEr(p,x)165Tm → 165Er, 166Er(p,2n)165Tm → 165Er, 165Ho(p,n)165Er and 165Ho(d,2n)165Er reactions were calculated using ALICE/ASH (Hybrid and GDH models) and EMPIRE 3.1 codes and then were compared with the reported measurement by experimental data and TENDL-2011. Physical yield and target thickness were evaluated with attention to excitation function, stopping power and SRIM code. 165Er was produced using the sedimentation technique through the natEr (p,x)165Tm → 165Er reaction. The deposited target was irradiated with 15 MeV proton beams at 20 μA current for 1 h. The 165Tm production yield was 26 MBq/μA h at the end of bombardment. 相似文献
30.
Mohammad Mahdi Doroodmand Shirin Nasresfahani Mohammad Hossein Sheikhi 《International journal of environmental analytical chemistry》2013,93(9):946-958
A novel ozone (O3) sensor is fabricated using commercial metal oxide field effect transistor (MOSFET), modified with single-walled carbon nanotubes (SWCNTs). In this study, integrated circuit (IC: BS250) was selected as the selective probe for O3 detection. For this purpose, a plastic cover on the surface of the drain was drilled to bare the drain surface, followed by its modification with nitrogen and sulfur-functionalized SWCNTs by chemical vapor deposition (CVD) process. The CVD-synthesized SWCNTs were then electrodeposited with FeOOH nanostructures. According to the figures of merit, the fabricated sensor gave a linear output from 20 to 450 parts per billion (ppb). Detection limit was also 4.1?ppb. Relative standard deviation (RSD) for seven replicate analyses was 3.61%. Based on 90% of maximum response (t90), the response time was ~1.5?min. Calibration sensitivity was measured to 1.3?mV/ppb. No interference was observed, when introducing at least 500 folds of interferences of gaseous species such as H2O, HCl, H2S, O2, H2, CO, CO2, NO2, SO2, Cl2, C2H2, CH4 and volatile organic compounds (VOCs) to 250?ppb of O3 solution. Reliability of the sensor was also evaluated via determination of O3 in different air samples. 相似文献